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Diss Factsheets
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EC number: 949-231-7 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- May 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calculation method based on the EPISUITE QSAR model for partition coefficent N-octanol/water and the independent MOAfrom the QSAR Toolbox 4.3.1 was applied to assess the LogP of cocoyl proline. The method, is considered acceptable because a higher percentage of the concentration is represented by structurally similar compounds. Thus, they can be grouped to perform the study. All of them are tertiary amines and share different organic groups and structures (view attached report). Tthe concentration of each impurity within the substance is very low, it can be assumed that they won't interfere in the obtained value. Additionally and since a higher percentage of the composition of the substance is composed by similar compounds, grouped in similar families, the prediction could be performed only by using those compounds. The addition of the salts when applying this method, could interfere and lead to a distorted value.
Data source
Reference
- Reference Type:
- other:
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- The data used to develop EPISUITE QSAR model, was tested following the OECD guideline 107.
- GLP compliance:
- not specified
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-(1-oxododecyl)-L-proline
- Cas Number:
- 58725-39-6
- Molecular formula:
- C17H31NO3
- IUPAC Name:
- 1-(1-oxododecyl)-L-proline
- Reference substance name:
- 1-(1-oxotetradecyl)-L-Proline
- Cas Number:
- 86282-96-4
- Molecular formula:
- C19H35NO3
- IUPAC Name:
- 1-(1-oxotetradecyl)-L-Proline
- Reference substance name:
- 1-(1-oxodecyl)-L-Proline
- Cas Number:
- 86282-95-3
- Molecular formula:
- C15H27NO3
- IUPAC Name:
- 1-(1-oxodecyl)-L-Proline
- Reference substance name:
- 1-(1-oxooctyl)-L-Proline
- Cas Number:
- 86282-94-2
- Molecular formula:
- C13H23NO3
- IUPAC Name:
- 1-(1-oxooctyl)-L-Proline
- Reference substance name:
- 1(1-oxohexadecyl)-L-proline
- Cas Number:
- 59441-32-6
- Molecular formula:
- C21H39NO3
- IUPAC Name:
- 1(1-oxohexadecyl)-L-proline
- Reference substance name:
- Dodecanoylprolyl-Lproline
- IUPAC Name:
- Dodecanoylprolyl-Lproline
- Reference substance name:
- Tetradecanoylprolyl-L-proline
- IUPAC Name:
- Tetradecanoylprolyl-L-proline
- Reference substance name:
- Palmitoylprolyl-L-proline
- IUPAC Name:
- Palmitoylprolyl-L-proline
- Reference substance name:
- 1-(1-oxooctadecyl)-L-proline
- Molecular formula:
- C23H43NO3
- IUPAC Name:
- 1-(1-oxooctadecyl)-L-proline
- Reference substance name:
- potassium;chloride
- Cas Number:
- 7447-40-7
- Molecular formula:
- KCl
- IUPAC Name:
- potassium;chloride
- Reference substance name:
- Reference substance 001
- Cas Number:
- 1310-58-3
- Molecular formula:
- KOH
- Reference substance name:
- Tripotassium phosphate
- Cas Number:
- 7778-53-2
- IUPAC Name:
- Tripotassium phosphate
- Reference substance name:
- Unknown impurities
- IUPAC Name:
- Unknown impurities
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
impurity 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.77
- Remarks on result:
- other: Calculated method
- Remarks:
- Value obtained by a computational prediction
Any other information on results incl. tables
The partition coeeficient N-Octanol/Water for Cocoyl proline (CAS 960241-19-4) is 4.77. Estimated values for each compound in the substance can be found in the attached QPRF.
Applicant's summary and conclusion
- Conclusions:
- EPISUITE model for partition coefficient N-Octanol/Water and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the LogP for Cocoyl proline (CAS 960241-19-4). Since the concentration of each impurity within the substance is very low, it can be assumed that they won't interfere in the obtained value. Additionally and since a higher percentage of the composition of the substance is composed by similar compounds, grouped in similar families, the prediction could be performed only by using those compounds. The addition of the salts when applying this method, could interfere and lead to a distorted value LogP = 4.77
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for N-octanol/water partition coefficient for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. LogP = 4.77
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